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ASINEX-ZINC00190290

 MMsINC code: MMs00088559
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S=C1NC(C(C(OCC)=O)=C(N1)C)c1cc(OCC)c(O)cc1
InChI:   InChI=1/C16H20N2O4S/c1-4-21-12-8-10(6-7-11(12)19)14-13(15(20)22-5-2)9(3)17-16(23)18-14/h6-8,14,19H,4-5H2,1-3H3,(H2,17,18,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -4.07705  SlogP: 2.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263999  Sterimol/B1: 2.3692  Sterimol/B2: 5.0749  Sterimol/B3: 6.4528
  Sterimol/B4: 6.95536  Sterimol/L: 13.4912 
 
 Surface and Volume Properties
  Accessible surface: 577.133  Positive charged surface: 368.406  Negative charged surface: 208.727  Volume: 311.25
  Hydrophobic surface: 341.259  Hydrophilic surface: 235.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.